Information card for entry 7018329

Structure parameters

• Formula: C41 H48 Cl2 N6 Se2
• Calculated formula: C41 H48 Cl2 N6 Se2
• Title of publication: The ring-chain tautomeric equilibria of selenium macrocyclic compounds: the isolation of the ring tautomer.
• Authors of publication: Bucşa, Monica; Pollnitz, Alpár; Varga, Richard A.; Pîrnău, Adrian; Silvestru, Anca; Vlassa, Mircea
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4506 - 4510
• a: 10.213 ± 0.014 Å
• b: 11.269 ± 0.016 Å
• c: 11.332 ± 0.016 Å
• α: 108.03 ± 0.02°
• β: 101.77 ± 0.02°
• γ: 109.17 ± 0.02°
• Cell volume: 1101 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No